5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid

C11H15ClO4S — CID 54069175

IUPAC5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid
SMILESCCCCCc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H15ClO4S/c1-2-3-4-5-8-6-9(12)7-10(11(8)13)17(14,15)16/h6-7,13H,2-5H2,1H3,(H,14,15,16)
InChIKeyMFEDFBCLPAJEGW-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.03
Rot. Bonds5

About 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid

5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid (PubChem CID 54069175) has the molecular formula C11H15ClO4S and a molecular weight of 278.76 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid
PubChem CID54069175
Molecular FormulaC11H15ClO4S
Molecular Weight278.76 g/mol
Exact Mass278.04
IUPAC Name5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid
SMILESCCCCCc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C11H15ClO4S/c1-2-3-4-5-8-6-9(12)7-10(11(8)13)17(14,15)16/h6-7,13H,2-5H2,1H3,(H,14,15,16)
InChIKeyMFEDFBCLPAJEGW-UHFFFAOYSA-N
XLogP3.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3'-Methylenebis(5-chloro-2-hydroxybenzenesulphonic) acid
CID 122646
5-Chloro-3-[(5-chloro-2-hydroxy-3-sulfo-phenyl)methyl]-2-hydroxy-benzenesulfonic acid
CID 461853
Sodium 3,3'-Methylene bis (2-hydroxy-5-chloro-benzenesulfonate)
CID 54600764
3-Chloro-6-hydroxy-2-methyl-5-(1-methylethyl)-benzenesulfonic acid
CID 3019247
5-Chloro-3-((5-chloro-2-hydroxyphenyl)methyl)-2-hydroxybenzenesulfonic acid
CID 3019369
Sodium 6-chloro-3-hydroxy-4-isopropyltoluene-2-sulphonate
CID 23662477
5-Chloro-2-hydroxy-3-methylbenzene-1-sulfonyl fluoride
CID 165453225
CID 170845748
CID 170845748
5-chloro-3-[[5-chloro-3-(dimethylsulfamoyl)-2-hydroxy-phenyl]methyl]-2-hydroxy-N,N-dimethyl-benzenesulfonamide
CID 374891
4-Chloro-2-methyl-6-sulfanylphenol
CID 11052160
5-Chloro-4-ethyl-2-hydroxybenzenesulfonic acid
CID 10857471
3-Ethyl-2-hydroxybenzenesulfonic acid
CID 19033634

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid?
The IUPAC name of 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid (CID 54069175) is 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid is CCCCCc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid?
The InChIKey is MFEDFBCLPAJEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4S/c1-2-3-4-5-8-6-9(12)7-10(11(8)13)17(14,15)16/h6-7,13H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid?
5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid has a molecular weight of 278.76 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3-pentylbenzenesulfonic acid is sourced from PubChem (CID 54069175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).